3-Cyano-6,8-dichloro-4-methylcoumarin

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Basic information

CAS: 262590-96-5
Standard SMILES: Cc1c(C#N)c(=O)oc2c(Cl)cc(Cl)cc12
InChIKey: PCFNJZOBKIHBBA-UHFFFAOYSA-N
Molecular formula: C11H5Cl2NO2
Average molar mass: 254.07 g/mol
Monoisotopic mass: 252.9697338

Names & identifiers

Preferred name: 3-Cyano-6,8-dichloro-4-methylcoumarin
IUPAC: 6,8-dichloro-4-methyl-2-oxochromene-3-carbonitrile
English name: 3-Cyano-6,8-dichloro-4-methylcoumarin
Molecular formula: C11H5Cl2NO2
Molecular weight: 254.07

Names & synonyms

262590-96-53-CYANO-6,8-DICHLORO-4-METHYLCOUMARIN6,8-dichloro-4-methyl-2-oxochromene-3-carbonitrile6,8-Dichloro-4-methyl-2-oxo-2H-chromene-3-carbonitrile2H-1-Benzopyran-3-carbonitrile,6,8-dichloro-4-methyl-2-oxo-SCHEMBL3073187DTXSID20350998ST503088996,8-Dichloro-4-methyl-2-oxo-2H-1-benzopyran-3-carbonitrile2H-1-Benzopyran-3-carbonitrile, 6,8-dichloro-4-methyl-2-oxo-

Database identifiers

CAS: 262590-96-5
PubChem CID: 688939
DTXSID: DTXSID20350998

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 16
Formal charge: 0
Complexity: 409

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Compound notes

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